(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol

C10H12ClN3O2 — CID 129248823

IUPAC(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol
SMILESO[C@H]1C[C@H]2COCCN2c2cc(Cl)nnc21
InChIInChI=1S/C10H12ClN3O2/c11-9-4-7-10(13-12-9)8(15)3-6-5-16-2-1-14(6)7/h4,6,8,15H,1-3,5H2/t6-,8-/m0/s1
InChIKeyHKDUNIFSNAHGSM-XPUUQOCRSA-N
MW241.68 g/mol
LogP0.77
Rot. Bonds

About (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol

(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol (PubChem CID 129248823) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol.

Molecular Properties

Compound Name(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol
PubChem CID129248823
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol
SMILESO[C@H]1C[C@H]2COCCN2c2cc(Cl)nnc21
InChIInChI=1S/C10H12ClN3O2/c11-9-4-7-10(13-12-9)8(15)3-6-5-16-2-1-14(6)7/h4,6,8,15H,1-3,5H2/t6-,8-/m0/s1
InChIKeyHKDUNIFSNAHGSM-XPUUQOCRSA-N
XLogP0.77
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol?
The IUPAC name of (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol (CID 129248823) is (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol.
What is the SMILES notation for (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol?
The canonical SMILES for (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol is O[C@H]1C[C@H]2COCCN2c2cc(Cl)nnc21.
What is the InChIKey of (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol?
The InChIKey is HKDUNIFSNAHGSM-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-9-4-7-10(13-12-9)8(15)3-6-5-16-2-1-14(6)7/h4,6,8,15H,1-3,5H2/t6-,8-/m0/s1.
What are the key properties of (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol?
(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol has a molecular weight of 241.68 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol is sourced from PubChem (CID 129248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).